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PUBCHEM-ZINC01529575

 MMsINC code: MMs02812933
Type: Neutral
Formula: C10H20NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CC
InChI:   InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: 0.14689  SlogP: 0.4891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163875  Sterimol/B1: 2.11595  Sterimol/B2: 3.13515  Sterimol/B3: 3.43847
  Sterimol/B4: 7.87457  Sterimol/L: 11.2955 
 
 Surface and Volume Properties
  Accessible surface: 427.547  Positive charged surface: 345.563  Negative charged surface: 81.9849  Volume: 216.875
  Hydrophobic surface: 265.825  Hydrophilic surface: 161.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02812934
PUBCHEM-ZINC01529575